MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01725923

Type: Neutral
Formula: C₁₄H₁₀N₂O₆

SMILES:

Oc1ccc(N=Nc2cc(C(O)=O)c(O)cc2)cc1C(O)=O

InChI:

InChI=1/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6895 kcal/mol

Physical Properties
Molecular Weight: 302.242 g/mol	logS: -2.49258	SlogP: 2.9096	Reactive groups: 0

Topological Properties
Globularity: 0.0025996	Sterimol/B1: 2.097	Sterimol/B2: 2.19214	Sterimol/B3: 3.07922
Sterimol/B4: 6.09278	Sterimol/L: 16.4048

Surface and Volume Properties
Accessible surface: 513.583	Positive charged surface: 291.766	Negative charged surface: 221.817	Volume: 254.5
Hydrophobic surface: 249.294	Hydrophilic surface: 264.289

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01725924
FDA-ZINC03812865